采用Q Exactive Focus高分辨液质联用技术,结合Compounddiscoverer软件中E&L Unknown ID with Online and LocalData-base Searches工作流程,对树脂样品中的可提取物进行鉴定。通过在线和离线数据库对已收载的成分进行检索。对于未知化合物,使用创新的mzLogic算法,利用mzCloud已收载的数百万个碎片结构,对候选结构进行筛选和排序,进一步获得可能的结构。本实验中通过上述策略鉴定到可提取物见表2。
This Application Note describes the seamless integration of a high sensitivity Agilent LC/Q-TOF instrument with software tools (Mass MetaSite software) for the identifi cation of drug metabolites. Mass MetaSite can predict metabolic transformations, estimate the primary site of metabolism, and assign the structures of metabolites from accurate mass MS/MS data. The workfl ow is demonstrated by predicting and identifying primary metabolites from rat hepatocyte incubation of warfarin for 24 hours.